(3aS,7aR)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 434001
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: [C@@]12([C@H](CN(C1)Cc1cnc(N(C)C)cc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O2/c1-19(2)15-5-4-13(8-18-15)9-21-10-14-6-7-20(3)11-17(14,12-21)16(22)23/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,22,23)/t14-,17-/m0/s1
• InChIKey: CKTUAQIAOKPLCX-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.520719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9626133
• LogD (pH = 7.4): -2.2148929
• Log P: -1.7217013
• 摩尔折射率: 91.5553 cm^3
• 极化性: 34.77329 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.75
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4